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MgTiTl

Alexandria ALEX

Alex-ID: agm005703832 · Space group: Cmcm (#63)

Basic Information

Formula
MgTiTl
Alex-ID
agm005703832
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.69
ų
Cell a
3.2374
Å
Cell b
3.7509
Å
Cell c
11.1632
Å
α angle
99.53
°
β angle
89.99
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTiTl
Mg
2.00 · 33.3%
Ti
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-23.1382
eV
Raw total energy
-23.1382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.4628
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC_2620_spg63

Decomposition

Ti3Tl Tl Mg2Tl

Computed at

2023-06-19 10:38:57.041591

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703832).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005703832
data_agm005703832
_cell_length_a     3.23738
_cell_length_b     3.75091
_cell_length_c     11.16321
_cell_angle_alpha  99.52675
_cell_angle_beta   89.99009
_cell_angle_gamma  90.02280
_cell_volume       133.68643
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.34698 0.05724 0.52907 1.00000
  Mg2 Mg 0.84783 0.93225 0.29432 1.00000
  Ti1 Ti 0.84668 0.77524 0.97360 1.00000
  Ti2 Ti 0.34671 0.21472 0.85006 1.00000
  Tl1 Tl 0.34656 0.35123 0.12783 1.00000
  Tl2 Tl 0.84647 0.63887 0.69576 1.00000
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